methyl 2-(4-cyano-3-ethyl-2-hydroxyphenyl)acetate

C12H13NO3 — CID 134613517

IUPACmethyl 2-(4-cyano-3-ethyl-2-hydroxyphenyl)acetate
SMILESCCc1c(C#N)ccc(CC(=O)OC)c1O
InChIInChI=1S/C12H13NO3/c1-3-10-9(7-13)5-4-8(12(10)15)6-11(14)16-2/h4-5,15H,3,6H2,1-2H3
InChIKeyBERCNFXCZDQBJO-UHFFFAOYSA-N
MW219.24 g/mol
LogP1.54
Rot. Bonds3

About methyl 2-(4-cyano-3-ethyl-2-hydroxyphenyl)acetate

methyl 2-(4-cyano-3-ethyl-2-hydroxyphenyl)acetate (PubChem CID 134613517) has the molecular formula C12H13NO3 and a molecular weight of 219.24 g/mol. Its IUPAC name is methyl 2-(4-cyano-3-ethyl-2-hydroxyphenyl)acetate.

Molecular Properties

Compound Namemethyl 2-(4-cyano-3-ethyl-2-hydroxyphenyl)acetate
PubChem CID134613517
Molecular FormulaC12H13NO3
Molecular Weight219.24 g/mol
Exact Mass219.09
IUPAC Namemethyl 2-(4-cyano-3-ethyl-2-hydroxyphenyl)acetate
SMILESCCc1c(C#N)ccc(CC(=O)OC)c1O
InChIInChI=1S/C12H13NO3/c1-3-10-9(7-13)5-4-8(12(10)15)6-11(14)16-2/h4-5,15H,3,6H2,1-2H3
InChIKeyBERCNFXCZDQBJO-UHFFFAOYSA-N
XLogP1.54
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 2-(4-cyano-3-ethyl-2-hydroxyphenyl)acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-[3-(chloromethyl)-4-cyano-2-ethylphenyl]acetate
CID 134613795
methyl 2-(3,4-diethyl-2-hydroxyphenyl)acetate
CID 67691350
ethyl 2-(4-cyano-2-ethyl-3-hydroxyphenyl)acetate
CID 134614494
methyl 6-cyano-2,3-diethylbenzoate
CID 134613355
methyl 2-[3-(aminomethyl)-4-cyano-2-methylphenyl]acetate
CID 134634845
ethyl 2-[2-(aminomethyl)-4-cyano-3-ethylphenyl]acetate
CID 134652210
methyl 2-[3-(aminomethyl)-2-bromo-4-cyanophenyl]acetate
CID 134658068
methyl 2-[3-cyano-2-ethyl-4-(hydroxymethyl)phenyl]acetate
CID 134613771
methyl 2-(2-bromo-3-cyano-4-ethylphenyl)acetate
CID 134614121
methyl 2-[4-(chloromethyl)-3-cyano-2-hydroxyphenyl]acetate
CID 131492554
methyl 2-(3-bromo-2-cyano-4-ethylphenyl)acetate
CID 134613828
methyl 3-(aminomethyl)-6-cyano-2-ethylbenzoate
CID 134613829

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-cyano-3-ethyl-2-hydroxyphenyl)acetate?
The IUPAC name of methyl 2-(4-cyano-3-ethyl-2-hydroxyphenyl)acetate (CID 134613517) is methyl 2-(4-cyano-3-ethyl-2-hydroxyphenyl)acetate.
What is the SMILES notation for methyl 2-(4-cyano-3-ethyl-2-hydroxyphenyl)acetate?
The canonical SMILES for methyl 2-(4-cyano-3-ethyl-2-hydroxyphenyl)acetate is CCc1c(C#N)ccc(CC(=O)OC)c1O.
What is the InChIKey of methyl 2-(4-cyano-3-ethyl-2-hydroxyphenyl)acetate?
The InChIKey is BERCNFXCZDQBJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3/c1-3-10-9(7-13)5-4-8(12(10)15)6-11(14)16-2/h4-5,15H,3,6H2,1-2H3.
What are the key properties of methyl 2-(4-cyano-3-ethyl-2-hydroxyphenyl)acetate?
methyl 2-(4-cyano-3-ethyl-2-hydroxyphenyl)acetate has a molecular weight of 219.24 g/mol, XLogP of 1.54, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-cyano-3-ethyl-2-hydroxyphenyl)acetate is sourced from PubChem (CID 134613517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).